Affiliation:
1. Yusuf Hamied Department of Chemistry, University of Cambridge , Cambridge, England
Abstract
We recently introduced an efficient methodology to perform density-corrected Hartree–Fock density functional theory [DC(HF)-DFT] calculations and an extension to it we called “corrected” HF DFT [C(HF)-DFT] [Graf and Thom, J. Chem. Theory Comput. 19 5427–5438 (2023)]. In this work, we take a further step and combine C(HF)-DFT, augmented with a straightforward orbital energy correction, with the random phase approximation (RPA). We refer to the resulting methodology as corrected HF RPA [C(HF)-RPA]. We evaluate the proposed methodology across various RPA methods: direct RPA (dRPA), RPA with an approximate exchange kernel, and RPA with second-order screened exchange. C(HF)-dRPA demonstrates very promising performance; for RPA with exchange methods, on the other hand, we often find over-corrections.
Funder
Deutsche Forschungsgemeinschaft
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy